3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate

C16H23NO3 — CID 115440250

IUPAC3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCCCc2ccccc2)CCOCC1
InChIInChI=1S/C16H23NO3/c17-13-16(8-11-19-12-9-16)15(18)20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13,17H2
InChIKeyKJYFFYZUVHGYNN-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.92
Rot. Bonds6

About 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate

3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate (PubChem CID 115440250) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
PubChem CID115440250
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate
SMILESNCC1(C(=O)OCCCc2ccccc2)CCOCC1
InChIInChI=1S/C16H23NO3/c17-13-16(8-11-19-12-9-16)15(18)20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13,17H2
InChIKeyKJYFFYZUVHGYNN-UHFFFAOYSA-N
XLogP1.92
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
2-(2-methoxyethoxy)ethyl 4-(aminomethyl)oxane-4-carboxylate
CID 104563587
4-(aminomethyl)-N-[2-(4-phenylmethoxyphenyl)ethyl]oxane-4-carboxamide
CID 120925955
3-phenylpropyl 3-propylpyrrolidine-3-carboxylate
CID 63145986
4-(aminomethyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]oxane-4-carboxamide
CID 120929098
[4-(3-phenylpropyl)oxan-4-yl]methanamine
CID 62906769
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
1-(4-aminooxan-4-yl)-4-phenylbutan-1-one
CID 116604543
[4-(2-phenylethoxy)oxan-4-yl]methanamine
CID 65051705
3-phenylpropyl 4-amino-3-methyloxolane-3-carboxylate
CID 66249748
3-phenylpropyl 3-propylpiperidine-3-carboxylate
CID 63138075
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate?
The IUPAC name of 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate (CID 115440250) is 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate is NCC1(C(=O)OCCCc2ccccc2)CCOCC1.
What is the InChIKey of 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate?
The InChIKey is KJYFFYZUVHGYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c17-13-16(8-11-19-12-9-16)15(18)20-10-4-7-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13,17H2.
What are the key properties of 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate?
3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-(aminomethyl)oxane-4-carboxylate is sourced from PubChem (CID 115440250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).